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Tl4Te2Se5

Alexandria ALEX

Alex-ID: agm005657007 · Space group: Cm (#8)

Basic Information

Formula
Tl4Te2Se5
Alex-ID
agm005657007
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
389.25
ų
Cell a
6.7653
Å
Cell b
6.7653
Å
Cell c
9.1423
Å
α angle
90.11
°
β angle
90.11
°
γ angle
68.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4Te2Se5
Tl
4.00 · 36.4%
Te
2.00 · 18.2%
Se
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-0.2015
eV/atom
Corrected total energy
-35.4181
eV
Raw total energy
-35.4181
eV

Electronic Structure

Indirect band gap
0.4204
eV
Direct band gap
0.5413
eV
DOS at Fermi level
-0.0534
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1102_spg8

Decomposition

Tl4TeSe4 Tl2TeSe3 Te

Computed at

2023-06-22 15:15:09.209346

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005657007).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005657007
data_agm005657007
_cell_length_a     6.76529
_cell_length_b     6.76529
_cell_length_c     9.14227
_cell_angle_alpha  90.11043
_cell_angle_beta   90.11041
_cell_angle_gamma  68.47425
_cell_volume       389.24851
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tl1 Tl 0.89913 0.89913 0.96780 1.00000
  Tl2 Tl 0.13176 0.13176 0.46881 1.00000
  Tl3 Tl 0.44679 0.44679 0.14995 1.00000
  Tl4 Tl 0.57659 0.57659 0.79529 1.00000
  Te1 Te 0.21456 0.21456 0.86785 1.00000
  Te2 Te 0.72733 0.72733 0.37763 1.00000
  Se1 Se 0.04209 0.55439 0.71609 1.00000
  Se2 Se 0.97493 0.45888 0.19616 1.00000
  Se3 Se 0.45888 0.97493 0.19616 1.00000
  Se4 Se 0.55439 0.04209 0.71609 1.00000
  Se5 Se 0.51660 0.51660 0.47690 1.00000
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